Basic information
- CAS
18029-60-2- Standard SMILES
COc1cc2c(C#N)c[nH]c(=O)c2cc1OC- InChIKey
VCJUYHSVVQIYBW-UHFFFAOYSA-N- Molecular formula
- C12H10N2O3
- Average molar mass
- 230.22 g/mol
- Monoisotopic mass
- 230.06914219
Names & identifiers
- Preferred name
- 6,7-Dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carbonitrile
- IUPAC
- 6,7-dimethoxy-1-oxo-2H-isoquinoline-4-carbonitrile
- English name
- 4-Isoquinolinecarbonitrile, 1,2-dihydro-6,7-dimethoxy-1-oxo-
- Molecular formula
- C12H10N2O3
- Molecular weight
- 230.22
Names & synonyms
18029-60-26,7-Dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carbonitrile6,7-dimethoxy-1-oxo-2H-isoquinoline-4-carbonitrile4-Isoquinolinecarbonitrile, 1,2-dihydro-6,7-dimethoxy-1-oxo-6,7-dimethoxy-1-oxo-1,2-dihydro-isoquinoline-4-carbonitrileSCHEMBL6069444SCHEMBL30104266DTXSID50621981VCJUYHSVVQIYBW-UHFFFAOYSA-NMFCD27946353BS-51313CS-0160602
Show more names
E76825
Database identifiers
- CAS
18029-60-2- PubChem CID
- 22048355
- DTXSID
DTXSID50621981
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 71.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 396
Physicochemical properties
- Boiling point
- 502.8 · 502.8±50.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 10.1 · 10.10±0.40(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Suppliers3 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
Related reactions
8 records
Compound notes
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